tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C16H19F2N5O3S — CID 175784363

IUPACtert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@H]1CN(c1ncc(-c3nnc(C(F)F)o3)s1)C2
InChIInChI=1S/C16H19F2N5O3S/c1-16(2,3)26-15(24)23-8-4-9(23)7-22(6-8)14-19-5-10(27-14)12-20-21-13(25-12)11(17)18/h5,8-9,11H,4,6-7H2,1-3H3/t8-,9+
InChIKeyIPKLKQINNXHCCH-DTORHVGOSA-N
MW399.42 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 175784363) has the molecular formula C16H19F2N5O3S and a molecular weight of 399.42 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID175784363
Molecular FormulaC16H19F2N5O3S
Molecular Weight399.42 g/mol
Exact Mass399.12
IUPAC Nametert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@H]1CN(c1ncc(-c3nnc(C(F)F)o3)s1)C2
InChIInChI=1S/C16H19F2N5O3S/c1-16(2,3)26-15(24)23-8-4-9(23)7-22(6-8)14-19-5-10(27-14)12-20-21-13(25-12)11(17)18/h5,8-9,11H,4,6-7H2,1-3H3/t8-,9+
InChIKeyIPKLKQINNXHCCH-DTORHVGOSA-N
XLogP3.33
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 175784363) is tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@H]1CN(c1ncc(-c3nnc(C(F)F)o3)s1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is IPKLKQINNXHCCH-DTORHVGOSA-N. The full InChI is InChI=1S/C16H19F2N5O3S/c1-16(2,3)26-15(24)23-8-4-9(23)7-22(6-8)14-19-5-10(27-14)12-20-21-13(25-12)11(17)18/h5,8-9,11H,4,6-7H2,1-3H3/t8-,9+.
What are the key properties of tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 175784363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).